4,6-dimethyl-2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile

• ChemBase编号: 667704
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: c1(N2Cc3c(nc(nc3)c3ccccc3)C2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1Cc2c(C1)cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C20H17N5/c1-13-8-14(2)23-20(17(13)9-21)25-11-16-10-22-19(24-18(16)12-25)15-6-4-3-5-7-15/h3-8,10H,11-12H2,1-2H3
• InChIKey: AXPKRGGEAUPEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1534634
• LogD (pH = 7.4): 4.189285
• Log P: 4.1897616
• 摩尔折射率: 108.7179 cm^3
• 极化性: 36.970993 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.66
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2